BDBM241331 US10479788, Example 175::US9409907, 175

SMILES: COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1nncn1C

InChI Key: InChIKey=VZBGYKSZEPEEDD-UHFFFAOYSA-N

Data: 1 KI  4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 241331   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM241331 (US10479788, Example 175 | US11046688, Example 175 ...) Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C22H26N8O/c1-22(2,3)12-25-19-18-15(8-9-23-19)11-24-21(28-18)27-16-7-6-14(10-17(16)31-5)20-29-26-13-30(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)(H,24,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate afte...				J Med Chem 61: 8226-8240 (2018) Article DOI: 10.1021/acs.jmedchem.8b00690 BindingDB Entry DOI: 10.7270/Q2J105S9
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM241331 (US10479788, Example 175 | US11046688, Example 175 ...) Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C22H26N8O/c1-22(2,3)12-25-19-18-15(8-9-23-19)11-24-21(28-18)27-16-7-6-14(10-17(16)31-5)20-29-26-13-30(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)(H,24,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate afte...				J Med Chem 61: 8226-8240 (2018) Article DOI: 10.1021/acs.jmedchem.8b00690 BindingDB Entry DOI: 10.7270/Q2J105S9
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM241331 (US10479788, Example 175 | US11046688, Example 175 ...) Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C22H26N8O/c1-22(2,3)12-25-19-18-15(8-9-23-19)11-24-21(28-18)27-16-7-6-14(10-17(16)31-5)20-29-26-13-30(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)(H,24,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM241331 (US10479788, Example 175 | US11046688, Example 175 ...) Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C22H26N8O/c1-22(2,3)12-25-19-18-15(8-9-23-19)11-24-21(28-18)27-16-7-6-14(10-17(16)31-5)20-29-26-13-30(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)(H,24,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...				US Patent US10479788 (2019) BindingDB Entry DOI: 10.7270/Q2BP055X
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM241331 (US10479788, Example 175 | US11046688, Example 175 ...) Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C22H26N8O/c1-22(2,3)12-25-19-18-15(8-9-23-19)11-24-21(28-18)27-16-7-6-14(10-17(16)31-5)20-29-26-13-30(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)(H,24,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.0	25
Cancer Research Technology Limited US Patent					Assay Description The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...				US Patent US9409907 (2016) BindingDB Entry DOI: 10.7270/Q2C24VB2
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM241331 (US10479788, Example 175 | US11046688, Example 175 ...) Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C22H26N8O/c1-22(2,3)12-25-19-18-15(8-9-23-19)11-24-21(28-18)27-16-7-6-14(10-17(16)31-5)20-29-26-13-30(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)(H,24,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells after 2 hrs by MSD assay				J Med Chem 61: 8226-8240 (2018) Article DOI: 10.1021/acs.jmedchem.8b00690 BindingDB Entry DOI: 10.7270/Q2J105S9
					More data for this Ligand-Target Pair